GENERAL INFO

Title: 000224098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1242.62497669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4908 -0.1661 0.4836 1.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8109 -122.9772 -138.7775 0.5220 1.5772 -3.7374

JOB |

Energies

Energy Value Units
SCF Done: -1242.62496500 Eh
Zero-point correction 0.274220 Eh
Thermal correction to Energy 0.291967 Eh
Thermal correction to Enthalpy 0.292911 Eh
Thermal correction to Gibbs Free Energy 0.225557 Eh
Sum of electronic and zero-point Energies -1242.350745 Eh
Sum of electronic and thermal Energies -1242.332998 Eh
Sum of electronic and thermal Enthalpies -1242.332054 Eh
Sum of electronic and thermal Free Energies -1242.399408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4945 -0.1222 0.4854 1.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2236 -123.5072 -138.2655 0.7482 1.2481 -4.7513

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